GENERAL INFO

Title: /Interfaces-MLIP/DFT-single-points/In₂O₃-M/In₂O₃-Pd In₂O₃-Pd-17vac
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/113534
Program: vasp 5.4.4
Author: Morales-Vidal, Jordi
Formula: In16O7Pd100
Calculation type: Single point
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.05
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 1250.0000
ENCUT: 500.00
EDIFF: 0.1E-05
POTIM: 0.5000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 13.929501
b = 13.929500119498222
c = 21.8239
α = 90.0
β = 90.0
γ = 120.0
Nuclei charge
Pd 10.00
In 13.00
O 6.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

JOB |

Gibbs energy: -600.01824631 eV
E0: -599.87029991 eV
E-fermi: 2.3877 eV

Eigenvalues

Spin alpha

Kpoint

Structure

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